3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid

C28H39N3O3 — CID 90458187

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1
InChIInChI=1S/C28H39N3O3/c1-19(2)18-31(24-8-6-5-7-9-24)26-15-12-22(21(4)16-27(32)33)17-25(26)30-28(34)29-23-13-10-20(3)11-14-23/h10-15,17,19,21,24H,5-9,16,18H2,1-4H3,(H,32,33)(H2,29,30,34)
InChIKeyRTCZYKGKMVGCCO-UHFFFAOYSA-N
MW465.64 g/mol
LogP7.01
Rot. Bonds9

About 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid (PubChem CID 90458187) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
PubChem CID90458187
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1
InChIInChI=1S/C28H39N3O3/c1-19(2)18-31(24-8-6-5-7-9-24)26-15-12-22(21(4)16-27(32)33)17-25(26)30-28(34)29-23-13-10-20(3)11-14-23/h10-15,17,19,21,24H,5-9,16,18H2,1-4H3,(H,32,33)(H2,29,30,34)
InChIKeyRTCZYKGKMVGCCO-UHFFFAOYSA-N
XLogP7.01
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid with MolForge

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Related Compounds

Dfpta
CID 118898844
(3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647506
Ido-IN-4
CID 118676157
2-[4-(Dimethylcarbamoylamino)phenyl]propanoic acid
CID 139597591
(3S)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647513
(3R)-3-{4-[2-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]phenyl}butanoic acid
CID 23647523
[1-((S)-4-Methyl-2-{2-[4-(3-o-tolyl-ureido)-phenyl]-acetylamino}-pentanoyl)-piperidin-2-yl]-acetic acid
CID 9828131
(2S)-2-(benzylcarbamoylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266978
3-[3-[[2-[5-Cyclohexyl-1-(3,3-dimethyl-2-oxobutyl)-2,4-dioxo-1,3,5-benzotriazepin-3-yl]acetyl]amino]phenyl]propanoic acid
CID 44451622
4'-(Diisobutylamino)-3'-(3-(p-tolyl)ureido)-[1,1'-biphenyl]-2-carboxylic acid
CID 117927580
2-[3-[(4-Methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid
CID 121469000
2-[4-[Bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469136

Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid (CID 90458187) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid is Cc1ccc(NC(=O)Nc2cc(C(C)CC(=O)O)ccc2N(CC(C)C)C2CCCCC2)cc1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The InChIKey is RTCZYKGKMVGCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-19(2)18-31(24-8-6-5-7-9-24)26-15-12-22(21(4)16-27(32)33)17-25(26)30-28(34)29-23-13-10-20(3)11-14-23/h10-15,17,19,21,24H,5-9,16,18H2,1-4H3,(H,32,33)(H2,29,30,34).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid has a molecular weight of 465.64 g/mol, XLogP of 7.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 90458187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).